3-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrazin-2-yl]benzoic acid

C19H23N3O2 — CID 110120263

IUPAC3-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
SMILESCC(C)N1CCC(Cc2cncc(-c3cccc(C(=O)O)c3)n2)C1
InChIInChI=1S/C19H23N3O2/c1-13(2)22-7-6-14(12-22)8-17-10-20-11-18(21-17)15-4-3-5-16(9-15)19(23)24/h3-5,9-11,13-14H,6-8,12H2,1-2H3,(H,23,24)
InChIKeyCREXPNZXWNRYEV-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.11
Rot. Bonds5

About 3-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrazin-2-yl]benzoic acid

3-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrazin-2-yl]benzoic acid (PubChem CID 110120263) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
PubChem CID110120263
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name3-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrazin-2-yl]benzoic acid
SMILESCC(C)N1CCC(Cc2cncc(-c3cccc(C(=O)O)c3)n2)C1
InChIInChI=1S/C19H23N3O2/c1-13(2)22-7-6-14(12-22)8-17-10-20-11-18(21-17)15-4-3-5-16(9-15)19(23)24/h3-5,9-11,13-14H,6-8,12H2,1-2H3,(H,23,24)
InChIKeyCREXPNZXWNRYEV-UHFFFAOYSA-N
XLogP3.11
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 3-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrazin-2-yl]benzoic acid (CID 110120263) is 3-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 3-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 3-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrazin-2-yl]benzoic acid is CC(C)N1CCC(Cc2cncc(-c3cccc(C(=O)O)c3)n2)C1.
What is the InChIKey of 3-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrazin-2-yl]benzoic acid?
The InChIKey is CREXPNZXWNRYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-13(2)22-7-6-14(12-22)8-17-10-20-11-18(21-17)15-4-3-5-16(9-15)19(23)24/h3-5,9-11,13-14H,6-8,12H2,1-2H3,(H,23,24).
What are the key properties of 3-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrazin-2-yl]benzoic acid?
3-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrazin-2-yl]benzoic acid has a molecular weight of 325.41 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 110120263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).